[(E)-2-acetamidooctadec-4-enyl] acetate

C22H41NO3 — CID 145097750

IUPAC[(E)-2-acetamidooctadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(C)=O
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23-20(2)24)19-26-21(3)25/h16-17,22H,4-15,18-19H2,1-3H3,(H,23,24)/b17-16+
InChIKeyGOQGPSSOFVKTJN-WUKNDPDISA-N
MW367.57 g/mol
LogP5.70
Rot. Bonds17

About [(E)-2-acetamidooctadec-4-enyl] acetate

[(E)-2-acetamidooctadec-4-enyl] acetate (PubChem CID 145097750) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is [(E)-2-acetamidooctadec-4-enyl] acetate.

Molecular Properties

Compound Name[(E)-2-acetamidooctadec-4-enyl] acetate
PubChem CID145097750
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name[(E)-2-acetamidooctadec-4-enyl] acetate
SMILESCCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(C)=O
InChIInChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23-20(2)24)19-26-21(3)25/h16-17,22H,4-15,18-19H2,1-3H3,(H,23,24)/b17-16+
InChIKeyGOQGPSSOFVKTJN-WUKNDPDISA-N
XLogP5.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Semiplenamide B
CID 10454085
Semiplenamide D
CID 11316191
Semiplenamide E
CID 11463588
Acetic acid ((5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl)carbamoylmethyl ester
CID 10715387
Serinolamide D
CID 139589823
Diacetyl Halaminol A
CID 10968962
N-[(Z)-hexadec-9-enoyl]-2-aminobutyric acid methyl ester (C16:1-NABME)
CID 156581862
Triacetylsphingosine
CID 9888664
[(2R,3S,10Z,13Z,16Z,19Z,22Z,25Z,28S,29R)-2,29-diacetamido-28-acetyloxytriaconta-10,13,16,19,22,25-hexaen-3-yl] acetate
CID 44570363
2-(2-Methylicosa-2,6-dienoylamino)ethyl acetate
CID 85147384
N-(1-Octadecyloxymethyl-pent-4-enyl)-acetamide
CID 44280821
methyl (2S)-2-[[(E)-2-fluorooctadec-3-enoyl]amino]-3-methylbutanoate
CID 135026855

Frequently Asked Questions

What is the IUPAC name of [(E)-2-acetamidooctadec-4-enyl] acetate?
The IUPAC name of [(E)-2-acetamidooctadec-4-enyl] acetate (CID 145097750) is [(E)-2-acetamidooctadec-4-enyl] acetate.
What is the SMILES notation for [(E)-2-acetamidooctadec-4-enyl] acetate?
The canonical SMILES for [(E)-2-acetamidooctadec-4-enyl] acetate is CCCCCCCCCCCCC/C=C/CC(COC(C)=O)NC(C)=O.
What is the InChIKey of [(E)-2-acetamidooctadec-4-enyl] acetate?
The InChIKey is GOQGPSSOFVKTJN-WUKNDPDISA-N. The full InChI is InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(23-20(2)24)19-26-21(3)25/h16-17,22H,4-15,18-19H2,1-3H3,(H,23,24)/b17-16+.
What are the key properties of [(E)-2-acetamidooctadec-4-enyl] acetate?
[(E)-2-acetamidooctadec-4-enyl] acetate has a molecular weight of 367.57 g/mol, XLogP of 5.70, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-acetamidooctadec-4-enyl] acetate is sourced from PubChem (CID 145097750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).